(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine

C13H20F3N3 — CID 146573445

IUPAC(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C(F)(F)F)CN1CCN(C)CC1
InChIInChI=1S/C13H20F3N3/c1-11(3-4-12(17)9-13(14,15)16)10-19-7-5-18(2)6-8-19/h3-4,9H,1,5-8,10,17H2,2H3/b4-3-,12-9+
InChIKeyYNQIPZUZQDFQOE-CVTZKADISA-N
MW275.32 g/mol
LogP1.75
Rot. Bonds4

About (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine

(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine (PubChem CID 146573445) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine
PubChem CID146573445
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C(F)(F)F)CN1CCN(C)CC1
InChIInChI=1S/C13H20F3N3/c1-11(3-4-12(17)9-13(14,15)16)10-19-7-5-18(2)6-8-19/h3-4,9H,1,5-8,10,17H2,2H3/b4-3-,12-9+
InChIKeyYNQIPZUZQDFQOE-CVTZKADISA-N
XLogP1.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine (CID 146573445) is (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine is C=C(/C=C\C(N)=C/C(F)(F)F)CN1CCN(C)CC1.
What is the InChIKey of (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
The InChIKey is YNQIPZUZQDFQOE-CVTZKADISA-N. The full InChI is InChI=1S/C13H20F3N3/c1-11(3-4-12(17)9-13(14,15)16)10-19-7-5-18(2)6-8-19/h3-4,9H,1,5-8,10,17H2,2H3/b4-3-,12-9+.
What are the key properties of (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine?
(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine has a molecular weight of 275.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 146573445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).